A web server for identifying biomolecular targets of small chemical
molecules with robust scoring functions and a divide-and-conquer docking
approach

Identification of biomolecular targets of small chemical molecules is essential for
unraveling their underlying causes of actions at the molecular level. Often, natural products, i.e.,
compounds discovered from plants, animals, marine lives or other living organism,
exhibit useful pharmaceutical effects, e.g., anti-inflammatory, anti-cancer, anti-
viral effects, yet their molecular mechanisms remain elusive. On the other hand,
many drugs are known to be accompanied with unpleasant adverse effects, but the
molecular targets of such effects are largely unknown. On the contrary, there are also some
old drugs whose beneficiary effects are discovered only recently, e.g., the anticancer effect
of cholesterol-lowering drugs, statins, whose molecular mechanisms have been
an intensive research subject.
idTarget is a web server that can predict possible binding targets of a small chemical molecule via a
divide-and-conquer docking approach,
in combination with our recently developed
scoring functions and affinity profile of the protein target, where the
new robust scoring function
were trained based on robust regression analysis and quantum
chemical charge models. In the divide-and-conquer docking calculations, small
overlapping grids are adaptively constructed to constrain the searching space and
thereby achieving the convergence of docking results with better efficiency. idTarget
has been shown to be able to reproduce known off-targets of drugs or drug-like
compounds.

News

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2017/07/10 idTarget server is back in service. Due to the hard disk issue, all data were not recovered. The user may need to re-submit unfinished jobs.

2017/06/30 idTarget server is now in maintenance. Please come back later. Thank you.

2015/08/28 idTarget server is back in service.

2015/07/01 idTarget server crashed some weeks ago, because the hard disks of the machine were broken.
We are still trying to rescue the server and we are sorry for the inconvenient situation.
Hopefully, we'll be back in service by the end of August.

2014/08/27 Due to a power outage event scheduled on 09/07, the idTarget server will be shutdown on 2014/09/07 at 5:00AM.
All un-finished jobs will be terminated. The user may need to re-submit their jobs after that. We are sorry for the inconvenient situation.

2014/03/10 idTarget server is back in service.

2014/03/03 Due to a power outage event scheduled on 03/09, the idTarget server will be shutdown on 03/09 at 5:00AM.
All un-finished jobs will be terminated. The user may need to re-submit their jobs after that. We are sorry for the inconvenient situation.

2013/12/12 Due to a power outage event scheduled on 12/15, the idTarget server will be shutdown on 12/15 at 5:00AM.
All un-finished jobs will be terminated. The user may need to re-submit their jobs after that. We are sorry for the inconvenient situation.

2013/11/05 idTarget server is back in service.

2013/09/01 idTarget server crashed some weeks ago, because the hard disk of the machine was broken. We are still trying to rescue the server now.

2013/02/26 Due to the power outage event scheduled on 03/10, the idTarget server will be shutdown on that day.
All un-finished jobs will be terminated. The user may need to re-submit their jobs after that. We are sorry for the inconvenient situation.